REMARK Name = BDB006070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.870 -0.867 -1.902 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 2.479 -0.653 -0.859 0.00 0.00 +0.247 C ATOM 3 N LIG 1 2.354 -1.423 0.292 0.00 0.00 -0.296 N ATOM 4 C LIG 1 1.434 -2.555 0.251 0.00 0.00 +0.123 C ATOM 5 C LIG 1 -0.029 -2.178 0.545 0.00 0.00 +0.104 C ATOM 6 N LIG 1 -0.250 -1.534 1.861 0.00 0.00 -0.294 NA ATOM 7 C LIG 1 0.268 -0.154 1.876 0.00 0.00 +0.086 C ATOM 8 C LIG 1 1.738 -0.031 2.284 0.00 0.00 +0.034 C ATOM 9 C LIG 1 2.735 -0.982 1.630 0.00 0.00 +0.109 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 3.401 0.497 -0.835 0.00 0.00 +0.049 A ATOM 11 C LIG 1 4.791 0.317 -0.915 0.00 0.00 +0.067 A ATOM 12 C LIG 1 5.609 1.460 -0.884 0.00 0.00 +0.013 A ATOM 13 C LIG 1 5.050 2.739 -0.806 0.00 0.00 +0.001 A ATOM 14 C LIG 1 3.666 2.898 -0.763 0.00 0.00 +0.001 A ATOM 15 C LIG 1 2.838 1.778 -0.784 0.00 0.00 +0.013 A BRANCH 11 16 ATOM 16 C LIG 1 5.401 -1.056 -1.018 0.00 0.00 +0.418 C ATOM 17 F LIG 1 6.717 -1.020 -1.380 0.00 0.00 -0.166 F ATOM 18 F LIG 1 4.801 -1.864 -1.931 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.378 -1.729 0.166 0.00 0.00 -0.166 F ENDBRANCH 11 16 ENDBRANCH 2 10 BRANCH 6 20 ATOM 20 C LIG 1 -1.680 -1.571 2.253 0.00 0.00 +0.158 C BRANCH 20 21 ATOM 21 C LIG 1 -2.603 -0.816 1.289 0.00 0.00 +0.123 A ATOM 22 N LIG 1 -3.200 -1.518 0.264 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -3.013 -2.507 0.164 0.00 0.00 +0.169 HD ATOM 24 C LIG 1 -4.031 -0.976 -0.676 0.00 0.00 +0.162 A ATOM 25 C LIG 1 -4.266 0.461 -0.522 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -5.092 1.113 -1.420 0.00 0.00 +0.053 A ATOM 27 C LIG 1 -5.699 0.318 -2.497 0.00 0.00 +0.273 A ATOM 28 N LIG 1 -5.385 -1.025 -2.513 0.00 0.00 -0.241 N ATOM 29 H LIG 1 -5.792 -1.588 -3.254 0.00 0.00 +0.192 HD ATOM 30 O LIG 1 -6.441 0.835 -3.323 0.00 0.00 -0.266 OA ATOM 31 C LIG 1 -5.319 2.481 -1.275 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -4.707 3.171 -0.223 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -3.873 2.493 0.679 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -3.640 1.124 0.541 0.00 0.00 +0.077 A ATOM 35 N LIG 1 -4.568 -1.680 -1.629 0.00 0.00 -0.153 NA ATOM 36 N LIG 1 -2.792 0.467 1.464 0.00 0.00 -0.232 NA ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 4